InChI=1/C13H8ClFO2/c14-9-3-1-8(2-4-9)13(17)11-7-10(16)5-6-12(11)15/h1-7,16H

Inherent Properties, Identifiers and References

ChemSpider ID:	3718903
Empirical Formula:	C₁₃H₈ClFO₂
Molecular Weight:	250.6528
Nominal Mass:	250 Da
Average Mass:	250.6528 Da
Monoisotopic Mass:	250.019685 Da

Systematic Name:

(4-chlorophenyl)(2-fluoro-5-hydroxyphenyl)methanone

SMILES:

O=C(c1ccc(Cl)cc1)c2cc(O)ccc2F Copy

InChI:

InChI=1/C13H8ClFO2/c14-9-3-1-8(2-4-9)13(17)11-7-10(16)5-6-12(11)15/h1-7,16H Copy

InChIKey:

PNNPLADZANIGSU-UHFFFAOYAL

Std. InChI:

InChI=1S/C13H8ClFO2/c14-9-3-1-8(2-4-9)13(17)11-7-10(16)5-6-12(11)15/h1-7,16H Copy

Std. InChIKey:

PNNPLADZANIGSU-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	3.33	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.33	ACD/LogD (pH 7.4):	3.32
ACD/BCF (pH 5.5):	200.32	ACD/BCF (pH 7.4):	195.29
ACD/KOC (pH 5.5):	1545.76	ACD/KOC (pH 7.4):	1506.94
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.606	Molar Refractivity:	62.81 cm³
Molar Volume:	182.1 cm³	Polarizability:	24.9 10^-24cm³
Surface Tension:	50.2 dyne/cm	Density:	1.376 g/cm³
Flash Point:	209.5 °C	Enthalpy of Vaporization:	70.32 kJ/mol
Boiling Point:	422.8 °C at 760 mmHg	Vapour Pressure:	9.56E-08 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-006  (Modified Grain method)
    Subcooled liquid VP: 2.5E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  89.37
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  945.77 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.451E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -8.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2416
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0656  (months      )
   Biowin4 (Primary Survey Model) :   3.3517  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2295
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5454
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00333 Pa (2.5E-005 mm Hg)
  Log Koa (Koawin est  ): 11.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0009 
       Octanol/air (Koa) model:  0.111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0315 
       Mackay model           :  0.0672 
       Octanol/air (Koa) model:  0.899 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1319 E-12 cm3/molecule-sec
      Half-Life =     1.744 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0493 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4673
      Log Koc:  3.670 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.764 (BCF = 5.809)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.297E+006  hours   (2.207E+005 days)
    Half-Life from Model Lake : 5.778E+007  hours   (2.408E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000873        41.9         1000       
   Water     9.19            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.811           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

SimBioSys LASSO